N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide

C20H19N3O3 — CID 154840495

IUPACN-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(NCc1c(O)ccc2c1CCCC2)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C20H19N3O3/c24-17-10-9-12-5-1-2-6-13(12)16(17)11-21-20(26)18-14-7-3-4-8-15(14)19(25)23-22-18/h3-4,7-10,24H,1-2,5-6,11H2,(H,21,26)(H,23,25)
InChIKeyDMWMQLBDCJTJGQ-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.44
Rot. Bonds3

About N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide

N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 154840495) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID154840495
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC NameN-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(NCc1c(O)ccc2c1CCCC2)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C20H19N3O3/c24-17-10-9-12-5-1-2-6-13(12)16(17)11-21-20(26)18-14-7-3-4-8-15(14)19(25)23-22-18/h3-4,7-10,24H,1-2,5-6,11H2,(H,21,26)(H,23,25)
InChIKeyDMWMQLBDCJTJGQ-UHFFFAOYSA-N
XLogP2.44
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 56881694
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 111110487
N-[[4-(methanesulfonamido)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 166185009
N-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 52666788
N-(cyclooctylideneamino)-4-oxo-3H-phthalazine-1-carboxamide
CID 9177041
N-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 32636396
N-[[4-(methylsulfamoyl)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 55587037
N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 35837981
4-oxo-N'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-3H-phthalazine-1-carbohydrazide
CID 27565418
N-[(5-methylthiophen-2-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 60972041
4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-phthalazine-1-carboxamide
CID 5094185
4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-phthalazine-1-carboxamide
CID 2374073

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide (CID 154840495) is N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide is O=C(NCc1c(O)ccc2c1CCCC2)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is DMWMQLBDCJTJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-17-10-9-12-5-1-2-6-13(12)16(17)11-21-20(26)18-14-7-3-4-8-15(14)19(25)23-22-18/h3-4,7-10,24H,1-2,5-6,11H2,(H,21,26)(H,23,25).
What are the key properties of N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 154840495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).